[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate

C22H26O11 — CID 6613806

About [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate (PubChem CID 6613806) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
• PubChem CID: 6613806
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
• SMILES: C=CCOC(=O)O[C@@H]1[C@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C22H26O11/c1-4-11-28-21(25)32-17-16(31-19(24)14-9-7-6-8-10-14)15(13-23)30-20(27-3)18(17)33-22(26)29-12-5-2/h4-10,15-18,20,23H,1-2,11-13H2,3H3/t15-,16-,17+,18+,20+/m1/s1
• InChIKey: DBDYGLQUQCBGCT-JGLNRKDHSA-N
• XLogP: 1.99
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate (CID 6613806) is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate is C=CCOC(=O)O[C@@H]1[C@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate?

The InChIKey is DBDYGLQUQCBGCT-JGLNRKDHSA-N. The full InChI is InChI=1S/C22H26O11/c1-4-11-28-21(25)32-17-16(31-19(24)14-9-7-6-8-10-14)15(13-23)30-20(27-3)18(17)33-22(26)29-12-5-2/h4-10,15-18,20,23H,1-2,11-13H2,3H3/t15-,16-,17+,18+,20+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate has a molecular weight of 466.44 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate is sourced from PubChem (CID 6613806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).